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Mo2C

Alexandria ALEX

Alex-ID: agm005504381 · Space group: P-62m (#189)

Basic Information

Formula
Mo2C
Alex-ID
agm005504381
Elements
2
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
107.64
ų
Cell a
6.3883
Å
Cell b
6.3883
Å
Cell c
3.0455
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mo2C
Mo
6.00 · 66.7%
C
3.00 · 33.3%

Energy & Stability

Energy above hull
0.4797
eV/atom
Formation energy
0.3542
eV/atom
Corrected total energy
-89.4701
eV
Raw total energy
-89.4701
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5804
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2_2364_spg189

Decomposition

Mo2C

Computed at

2023-03-19 12:19:43.924081

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005504381).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005504381
data_agm005504381
_cell_length_a     6.38829
_cell_length_b     6.38829
_cell_length_c     3.04549
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       107.63583
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Mo1 Mo 0.25257 0.00000 0.00000 1.00000
  Mo2 Mo 0.00000 0.25257 0.00000 1.00000
  Mo3 Mo 0.74743 0.74743 0.00000 1.00000
  Mo4 Mo 0.59087 0.00000 0.50000 1.00000
  Mo5 Mo 0.00000 0.59087 0.50000 1.00000
  Mo6 Mo 0.40913 0.40913 0.50000 1.00000
  C1 C 0.33333 0.66667 0.00000 1.00000
  C2 C 0.66667 0.33333 0.00000 1.00000
  C3 C 0.00000 0.00000 0.50000 1.00000
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